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Chemical ID: 5280748
Chemical ID:
5280748
Name [?]:
methyl 4-[7-[(4-bromophenyl)methoxy]-2-methyl-4-oxo-chromen-3-yl]oxybenzoate
SMILES [?]:
Cc1c(c(=O)c2ccc(cc2o1)OCc3ccc(cc3)Br)Oc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C25H19BrO6/c1-15-24(32-19-9-5-17(6-10-19)25(28)29-2)23(27)21-12-11-20(13-22(21)31-15)30-14-16-3-7-18(26)8-4-16/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,16,20,25,27,17,19,24,28,8,7,10,14,2,15,26,18,23,9,6,11,4,3,29,21,5,30,31,13,12,22/E:(3,4)(5,6)(7,8)(9,10)/rA:32nCCCCOCCCCCCOOCCCCCCCBrOCCCCCCCOOC/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s13;s14;s15;d16;s17;d18;d15s19;s18;s3;s22;s23;d24;s25;d26;d23s27;s26;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H19BrO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9732 |
Area: | 680.46 |
Solvation: | -5.03831 |
Coulombic: | -53.1484 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 495.319 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.08 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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